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ethyl 5-(2,4-difluorophenyl)oxazole-2-carboxylate structure
ethyl 5-(2,4-difluorophenyl)oxazole-2-carboxylate structure

ethyl 5-(2,4-difluorophenyl)oxazole-2-carboxylate

Iupac Name:(2S)-2-aminopentanedioic acid
CAS No.: 56-86-0
Molecular Weight:147.12926
Modify Date.: 2022-03-28 12:20
1. Names and Identifiers
1.1 Name
ethyl 5-(2,4-difluorophenyl)oxazole-2-carboxylate
1.2 Synonyms

2-Oxazolecarboxylic acid, 5-(2,4-difluorophenyl)-, ethyl ester

1.3 CAS No.
56-86-0
1.4 CID
33032
1.5 Molecular Formula
C5H8Br2ClN (isomer)
1.6 Inchi
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
1.7 InChkey
WHUUTDBJXJRKMK-VKHMYHEASA-N
1.8 Canonical Smiles
C(CC(=O)O)C(C(=O)O)N
1.9 Isomers Smiles
C(CC(=O)O)[C@@H](C(=O)O)N
2. Properties
3.1 Melting point
205℃
3.1 Boiling point
480.0±45.0 °C at 760 mmHg (Predicted)
3.1 Refractive index
1.508
3.1 Vapour pressure
1.70e-08 mmHg
3.1 Precise Quality
147.05300
3.1 PSA
100.62000
3.1 logP
-0.03660
3.1 pKa
-2.18±0.10(Predicted)
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
LZ9700000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 147.12926g/mol
  • Molecular Formula: C5H8Br2ClN
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 147.05315777
  • Monoisotopic Mass: 147.05315777
  • Complexity: 145
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 101
  • Heavy Atom Count: 10
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • L-glutamic acid, also known as glutamic acid, is one of the many components of proteins. Like its fellow amino acid glutamate, it is produced naturally by the body; however, it is a different type of amino acid. While many people take glutamine supplements, L-glutamic acid is produced naturally by ...
8. Realated Product Infomation